3-(carbamimidoylsulfanylmethyl)-8-oxidanylidene-7-(2-phenoxyethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

Systemtic Name: 3-(carbamimidoylsulfanylmethyl)-8-oxidanylidene-7-(2-phenoxyethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Openeye Name: 3-(carbamimidoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid CAS Name: 3-[(carbamimidoylthio)methyl]-8-oxo-7-[(1-oxo-2-phenoxyethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid IUPAC Name: 3-(carbamimidoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Traditional Name: 3-[(amidinothio)methyl]-8-keto-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid Formula: C17H18N4O5S2 MolecularWeight: 422.47862

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OCC(=O)NC2C3N(C2=O)C(C(=CS3)CSC(=N)N)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)OCC(=O)NC2C3N(C2=O)C(C(=CS3)CSC(=N)N)C(=O)O

InChI

InChI=1S/C17H18N4O5S2/c18-17(19)28-8-9-7-27-15-12(14(23)21(15)13(9)16(24)25)20-11(22)6-26-10-4-2-1-3-5-10/h1-5,7,12-13,15H,6,8H2,(H3,18,19)(H,20,22)(H,24,25)